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Compound Detail

CHEMBL4103020

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Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(S(C)(=O)=O)c2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4103020
Phase Preclinical
Structure Type MOL
InChI Key IAOYSFIEUUJVEC-FQEVSTJZSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
3.60
ALogP
5
HBA
1
HBD
82.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N2O3S
MW 376.52
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.74

Activity Summary

IC50 7 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AP2-associated protein kinase 1
CHEMBL3830
 IC50 5.85 5.85 1400.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AP2-associated protein kinase 1 IC50 = 1400.0 nM 5.85 Inhibition of GST-Xa-tagged human AAK1 expressed in bacterial system using fluor... 28626516
AP2-associated protein kinase 1 IC50 = 1400.0 nM 5.85 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 1400.0 nM 5.85 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 1400.0 nM 5.85 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 1400.0 nM 5.85 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -
AP2-associated protein kinase 1 IC50 = 1400.0 nM 5.85 Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a... -
AP2-associated protein kinase 1 IC50 = 1400.0 nM 5.85 AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi... -

Literature References

PubMed DOI Target Context # Activities
28626516 10.1021/acsmedchemlett.7b00208 AP2-associated protein kinase 1 1

Data from ChEMBL 36 via Core Engine